methyl 4-methyl-3-(octan-2-ylamino)benzoate

C17H27NO2 — CID 43680521

IUPACmethyl 4-methyl-3-(octan-2-ylamino)benzoate
SMILESCCCCCCC(C)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C17H27NO2/c1-5-6-7-8-9-14(3)18-16-12-15(17(19)20-4)11-10-13(16)2/h10-12,14,18H,5-9H2,1-4H3
InChIKeyZSNUNWVLSOKMJG-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.55
Rot. Bonds8

About methyl 4-methyl-3-(octan-2-ylamino)benzoate

methyl 4-methyl-3-(octan-2-ylamino)benzoate (PubChem CID 43680521) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 4-methyl-3-(octan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(octan-2-ylamino)benzoate
PubChem CID43680521
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-methyl-3-(octan-2-ylamino)benzoate
SMILESCCCCCCC(C)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C17H27NO2/c1-5-6-7-8-9-14(3)18-16-12-15(17(19)20-4)11-10-13(16)2/h10-12,14,18H,5-9H2,1-4H3
InChIKeyZSNUNWVLSOKMJG-UHFFFAOYSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
CID 116534264
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
CID 43680459
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(octan-2-ylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(octan-2-ylamino)benzoate (CID 43680521) is methyl 4-methyl-3-(octan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(octan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(octan-2-ylamino)benzoate is CCCCCCC(C)Nc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 4-methyl-3-(octan-2-ylamino)benzoate?
The InChIKey is ZSNUNWVLSOKMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-6-7-8-9-14(3)18-16-12-15(17(19)20-4)11-10-13(16)2/h10-12,14,18H,5-9H2,1-4H3.
What are the key properties of methyl 4-methyl-3-(octan-2-ylamino)benzoate?
methyl 4-methyl-3-(octan-2-ylamino)benzoate has a molecular weight of 277.41 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(octan-2-ylamino)benzoate is sourced from PubChem (CID 43680521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).